LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# uniaxial NVT deformation of WCA fluid

units		lj
atom_style	atomic


pair_style	lj/cut 1.122562
read_data       data.wca
  orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
pair_coeff	1 1 1.0 1.0
pair_modify     shift yes

neighbor	0.5 bin
neigh_modify	delay 0

change_box      all triclinic
  triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)

fix		1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5

fix             2 all momentum 100 linear 1 1 1

#dump		1 all atom 25 dump.lammpstrj

#dump		2 all cfg/uef 25 dump.*.cfg mass type xs ys zs

thermo_style    custom step c_1_press[1] c_1_press[2] c_1_press[3]

thermo		50
run		10000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.62256
  ghost atom cutoff = 1.62256
  binsize = 0.811281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton/tri
      stencil: half/bin/3d/newton/tri
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3] 
       0    6.3937851    7.0436438    6.4461087 
      50    10.369902    10.999889    6.5437384 
     100    12.411384    13.145871    7.8892802 
     150     12.88182    12.114068    7.5155182 
     200    10.375571    10.979773    6.5624056 
     250    10.158901    10.251273    5.4525068 
     300    10.011314    9.8371382    5.4031393 
     350    9.4890008    9.7992108     5.054963 
     400    9.1715116    9.2647886    4.9600208 
     450    9.8495961    9.3353483     4.986786 
     500    9.5903809     8.576173    4.8252116 
     550    8.8057509    9.7152078    4.9089022 
     600    8.9743682    10.031277    4.8924072 
     650    10.233852    9.3059527    5.1977058 
     700    9.2361906    9.6439971    5.0923763 
     750    10.449751    9.5911465    5.2548714 
     800    9.8366857    9.9873885    4.9456956 
     850    10.266351    9.9620134    5.0602713 
     900    9.6325813    9.3910946    5.1466624 
     950    9.1911919    9.1519006    4.8275345 
    1000    9.2871712    9.8508501    5.2674099 
    1050    9.7052036    10.291793    5.1603591 
    1100    9.9425548    10.361827    5.5520486 
    1150    10.377563    10.265879    5.5997431 
    1200    9.6368288    10.354415     5.413788 
    1250    9.2071084    9.1706343    4.9800415 
    1300    9.7140475     8.725759    4.8536998 
    1350    10.145943    9.8247688    4.8921964 
    1400    9.1998769    9.6934121    5.2269945 
    1450    9.4838819    8.9036871    4.6868425 
    1500    9.0660596    9.8119073    4.8875027 
    1550    10.008516    9.8942392    5.2035321 
    1600    9.7143761    9.9244983    5.3261192 
    1650    9.7387193    9.6991715    5.3519995 
    1700    9.7244046    9.6152132    5.3981523 
    1750    9.5710027    8.0741432    4.9456613 
    1800    9.9774654    9.6678929    4.9160721 
    1850    9.8364707    9.6445265     5.314823 
    1900    9.1249414    9.9271775    5.1286354 
    1950    9.6652829    9.0384584    5.2340419 
    2000    9.5265979     10.26158    5.2813427 
    2050    9.9173922    9.5527322    4.8940699 
    2100    9.9415753    9.8016834    5.4442305 
    2150    9.5497688    9.9967881    5.3150264 
    2200    10.334645    9.9712509     5.361381 
    2250    9.7205034    9.7973449    5.0447949 
    2300    9.2264367    9.7244096    5.1908235 
    2350    9.3549971    8.9425394    5.0163909 
    2400    9.1923971    8.6026816    4.9142184 
    2450    9.3318993    9.2876986    5.2092509 
    2500    9.2703657    9.7375808    4.9579591 
    2550    9.1967438    10.010085    4.9842759 
    2600    9.5606002    10.387986    5.7530846 
    2650     9.609164    9.4442273    5.5362122 
    2700     9.093698    8.9706057    4.8616368 
    2750    9.0180363     10.16255    4.7751355 
    2800    9.8966449    9.6404143    5.2088441 
    2850    9.7039267    9.6911675    5.1261088 
    2900    9.2003002    10.333632    5.1375334 
    2950    9.7470703    9.6392635    5.2311731 
    3000    9.0259323    9.0011546    5.0023767 
    3050    9.4620827    9.8701001    5.0220394 
    3100    9.1559748    9.5498091    5.1765241 
    3150    10.100442    9.8148718    5.2819275 
    3200    9.6668354     9.470653    5.3759397 
    3250    9.3371207    9.3274667    4.9318779 
    3300     9.091848    9.5112327    5.2200157 
    3350    9.1269693    9.6133794    5.1310717 
    3400    9.1027229     9.416857    5.0819883 
    3450    9.2658402    9.0401432    5.0990609 
    3500    10.377313    9.5626011     5.202188 
    3550    9.2947039     9.505877    5.5438005 
    3600     9.076374    9.5507698    5.1345649 
    3650    10.333552    9.0606354    5.0508117 
    3700    9.8802406    9.7469806    5.5088992 
    3750    9.7912998    9.2253084    5.5336078 
    3800    9.5643045    9.7834307    5.0726418 
    3850    9.8238806    9.9734109    5.4322981 
    3900    9.6518341    9.0747014    5.6444988 
    3950    9.1405553    9.3360768    4.8837062 
    4000    9.3606196    9.9269401    5.1633636 
    4050    9.4414403    9.9408674    5.2935162 
    4100    9.6568918    9.6131494    5.0426715 
    4150     9.864223    9.2610429    5.1413271 
    4200    10.292607    9.2650093    4.9732741 
    4250    9.7702935    10.274775    5.3607379 
    4300    9.4790352    8.8735538    4.8580655 
    4350    9.5504854    10.340269    4.4428322 
    4400    9.5556697    9.2862997    5.1467218 
    4450    9.6741368    10.007913    5.3062768 
    4500     9.938524    9.1645202    5.3414548 
    4550    9.9970823    9.6116985    5.0880012 
    4600    10.035008    9.8767746    5.1253207 
    4650    10.109616    10.971392    5.3742955 
    4700    10.080373    10.656347    5.4138717 
    4750    10.252518    10.563308    5.0535706 
    4800    9.3426418    9.4491805    5.1587548 
    4850    9.2885747    9.7058018    4.9715619 
    4900    9.2136015    9.0234401    4.7395994 
    4950    9.1361149    9.6758285    4.9981501 
    5000    9.5474982    9.0493007    5.2137701 
    5050     9.635291    9.7591762    4.8415939 
    5100    9.5719703    9.5689732    5.1787863 
    5150    9.4201066    10.449653     5.222846 
    5200    9.1962218    9.6566128    5.4026011 
    5250    8.6281903    9.0441148    5.1187247 
    5300    9.6429057    9.6840319    4.9475686 
    5350    10.388834     9.417967     5.224683 
    5400    10.047564    10.073369    5.2814251 
    5450    9.2430362    9.8508143    5.4960461 
    5500    9.9812959    9.4140317    5.0437339 
    5550    10.045822    10.077244    5.3796453 
    5600    9.6625863    9.5277882    5.0780914 
    5650    9.0185037    8.8319729    4.7626372 
    5700      9.16337    9.4156456    4.6766204 
    5750    9.3777054     9.292911    5.3348738 
    5800    8.8347896    9.0603847    5.2325469 
    5850     9.307492    10.066699    4.8439039 
    5900    9.6261925    9.8782796    5.5750224 
    5950    8.7773987    9.5456497    5.0858933 
    6000    9.7327023    9.9029484     5.202036 
    6050     9.370819    9.3128466    5.3681069 
    6100    9.4568801    9.3082668    5.1480307 
    6150    10.336417    9.4569418     5.152047 
    6200    9.4969856    9.7198161    5.1648394 
    6250    9.4844976    9.6958021    5.2628856 
    6300    9.2406959    9.9330467     5.205557 
    6350    9.9508721    9.4577577    5.1630178 
    6400    9.6759763    8.9531754     5.274062 
    6450    9.4062719    8.8404288    5.2379186 
    6500     9.553735    9.0313724    4.8620144 
    6550    9.1947496     9.289295     4.834747 
    6600    9.7299026    9.6968225    4.9198957 
    6650    10.467984    11.039001    5.0952273 
    6700    9.8488093    10.142611    5.3922943 
    6750    9.7484714    9.2403353    4.9210254 
    6800    8.7424625    9.4374325    5.1391373 
    6850    8.7654476    9.3003008    5.0486754 
    6900    9.5001642    9.5361838    5.0300213 
    6950    9.3807018    9.4573472    4.8452481 
    7000    9.6055795    10.087276    4.9469866 
    7050    9.5823321     9.439522    5.2882226 
    7100    9.8653958    9.4652195    5.7972727 
    7150    9.9148149    9.2324819     5.049893 
    7200    8.9502172    8.8138734    4.9123769 
    7250    8.8968143    9.2721861    5.0210042 
    7300    10.356078    9.6753595    4.9074775 
    7350    8.9771028    9.5585959    4.7967768 
    7400    9.8494816    9.7347288    5.3771897 
    7450    8.6771311    8.8770175    5.2917845 
    7500     9.612851    9.1856901    4.8593785 
    7550    9.4248312    9.5312938    5.1662239 
    7600    10.284524    9.6561627     5.000118 
    7650    10.322322    9.8314081    5.6316726 
    7700    9.3491815     9.103061    4.7351973 
    7750    9.7524148    9.3729475    5.3109482 
    7800    9.5120985    9.7507452     4.797863 
    7850    9.0245453    10.008972    5.0798698 
    7900    9.7587351    9.5831457    4.9297543 
    7950    10.122804    9.2235043    5.4337028 
    8000    9.7771103     9.567766    5.1963733 
    8050    9.7806594    10.298163     4.895879 
    8100    10.448182    10.515639    5.3289479 
    8150    9.8343933    10.008423    5.3820067 
    8200    9.5352286    10.361378    4.7917095 
    8250    9.5998667     9.548455    5.3325917 
    8300    8.6800132    8.9296257    5.1167116 
    8350    9.5002383    9.3974769    4.7360673 
    8400    9.1465982    9.9114657    4.8444228 
    8450    9.4052506    9.8253802    5.0409773 
    8500    9.8500797    9.3743233    5.4810341 
    8550    10.397958    9.9150945    5.2311945 
    8600    10.050509    10.469527    5.3628699 
    8650    9.8765677    9.9046431    5.2097096 
    8700    9.4719729    9.4809771    5.1901684 
    8750    10.655877    9.3045558    5.0291182 
    8800    9.3839631    9.0770977    5.4169863 
    8850    8.5563701    9.5609016    4.9363846 
    8900    9.1540031    9.1138085    5.0313556 
    8950    9.0683988    9.0612961    5.4303556 
    9000    9.0034656    9.3514159    5.1108578 
    9050    9.6175649    10.008811    5.4158707 
    9100    9.6318001    9.8674826    5.1353951 
    9150    9.6137113    9.0624145    4.8918834 
    9200    9.6383354    9.6193304    5.1957729 
    9250    9.9634948    9.5555506    5.1157666 
    9300    9.4959396    9.2081906    4.7966165 
    9350    9.4990471    9.6393468     5.038926 
    9400    9.8650474    9.5013204    5.1687108 
    9450    10.096601    9.7576279    5.1541738 
    9500    10.287174    9.1309869    5.2725889 
    9550    9.6880559     10.46627    5.2567677 
    9600    9.4560894    10.118705     5.504487 
    9650    9.4243792    9.1251893     5.356545 
    9700    9.2088034    9.5449084    4.7599797 
    9750      9.18092    9.4732177    4.7610484 
    9800    9.7077531    9.3400296    5.1136769 
    9850    9.2906762    9.2543264    5.1607448 
    9900    9.3504492    9.4905057    4.8533019 
    9950    10.121028    9.4893638    5.0876648 
   10000    9.6330262    9.8877889     5.255801 
Loop time of 3.55576 on 1 procs for 10000 steps with 500 atoms

Performance: 1214931.314 tau/day, 2812.341 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.48327    | 0.48327    | 0.48327    |   0.0 | 13.59
Neigh   | 2.239      | 2.239      | 2.239      |   0.0 | 62.97
Comm    | 0.24938    | 0.24938    | 0.24938    |   0.0 |  7.01
Output  | 0.0024805  | 0.0024805  | 0.0024805  |   0.0 |  0.07
Modify  | 0.49693    | 0.49693    | 0.49693    |   0.0 | 13.98
Other   |            | 0.08466    |            |       |  2.38

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    894 ave 894 max 894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3473 ave 3473 max 3473 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3473
Ave neighs/atom = 6.946
Neighbor list builds = 4571
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:03
